5-(Hydroxymethyl)-1H-pyrrole-2-carbaldehyde

Introduction

CAS No. :	67350-50-9	MDL No. :	MFCD18810197
Formula :	C6H7NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SRPREECLSOIPNK-UHFFFAOYSA-N
M.W :	125.13	Pubchem ID :	12416228
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.17
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	32.31
TPSA :	53.09 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.85
Log Po/w (XLOGP3) :	-0.34
Log Po/w (WLOGP) :	0.17
Log Po/w (MLOGP) :	-1.06
Log Po/w (SILICOS-IT) :	1.38
Consensus Log Po/w :	0.2

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.68
Solubility :	26.1 mg/ml ; 0.209 mol/l
Class :	Very soluble
Log S (Ali) :	-0.31
Solubility :	60.8 mg/ml ; 0.486 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.34
Solubility :	5.68 mg/ml ; 0.0454 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.42

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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